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A variational adiabatic hyperspherical finite element R matrix methodology: general formalism and application to H + H reaction.
- Source :
-
European Physical Journal D (EPJ D) . Oct2011, Vol. 64 Issue 2/3, p287-296. 10p. - Publication Year :
- 2011
-
Abstract
- The aim of this paper is to present an efficient numerical procedure for the theoretical study of bimolecular reactions. It is based on the R matrix variational formalism and the p-version of the finite element method (p-FEM) for expanding the wave function in a finite basis set, and facilitates the development of an efficient algorithm to invert matrices that significantly reduces the computational time in R matrix calculations. We also utilise the self-consistent finite element method to optimise the elements mesh and provide faster convergence of results. We apply our methodology to the study of the collinear H + H process and evaluate its efficiency by comparing our results with several results previously published in the literature. [ABSTRACT FROM AUTHOR]
Details
- Language :
- English
- ISSN :
- 14346060
- Volume :
- 64
- Issue :
- 2/3
- Database :
- Academic Search Index
- Journal :
- European Physical Journal D (EPJ D)
- Publication Type :
- Academic Journal
- Accession number :
- 67031984
- Full Text :
- https://doi.org/10.1140/epjd/e2011-20227-8